N-[2-(furan-2-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 361723
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(C(=O)NCCc2occc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1ccco1)CCN(CC2)C
• InChI: InChI=1S/C19H31N3O2/c1-3-10-22-15-19(7-11-21(2)12-8-19)14-17(22)18(23)20-9-6-16-5-4-13-24-16/h4-5,13,17H,3,6-12,14-15H2,1-2H3,(H,20,23)
• InChIKey: OSIIWGVFNYBFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.413071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.0416813
• LogD (pH = 7.4): -2.422823
• Log P: 1.4127272
• 摩尔折射率: 96.614 cm^3
• 极化性: 37.617516 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.18
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6